PubChemLite - Cyclocalopin d (C23H32O13)

Structural Information

Molecular Formula

SMILES

CC1COC(=O)C2C1C34CC(C(=C(C3O)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C)OC4(O2)C

InChI

InChI=1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3

InChIKey

PDSOUSYYTLHECG-UHFFFAOYSA-N

Compound name

[14-hydroxy-3,9-dimethyl-6-oxo-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadec-12-en-12-yl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.19155	216.4
[M+Na]+	539.17349	216.2
[M-H]-	515.17699	212.2
[M+NH4]+	534.21809	216.7
[M+K]+	555.14743	222.2
[M+H-H2O]+	499.18153	212.2
[M+HCOO]-	561.18247	219.1
[M+CH3COO]-	575.19812	241.1
[M+Na-2H]-	537.15894	232.2
[M]+	516.18372	216.0
[M]-	516.18482	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.19155

216.4

[M+Na]+

539.17349

216.2

[M-H]-

515.17699

212.2

[M+NH4]+

534.21809

216.7

[M+K]+

555.14743

222.2

[M+H-H2O]+

499.18153

212.2

[M+HCOO]-

561.18247

219.1

[M+CH3COO]-

575.19812

241.1

[M+Na-2H]-

537.15894

232.2

[M]+

516.18372

216.0

[M]-

516.18482

216.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cyclocalopin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe